USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 471 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 THR OG1 : rot -41:sc= -0.428 USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -8.17! C(o=-17!,f=-8.6!) USER MOD Single : A 1 MET CE :methyl -176:sc= -2.51 (180deg=-2.67) USER MOD Single : A 1 MET N :NH3+ 133:sc= 0.0183 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -43:sc= 0.0903 USER MOD Single : A 12 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.23) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.00158 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -119:sc= -7.17! (180deg=-8.64!) USER MOD Single : A 29 ASN : amide:sc= -2.47! K(o=-2.5!,f=-5) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= -0.163 (180deg=-0.928) USER MOD Single : A 32 SER OG : rot -26:sc= 1.02 USER MOD Single : A 33 ASN : amide:sc= -3.77! C(o=-3.8!,f=-3.5!) USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= -0.266 (180deg=-0.744) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.498 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -16.3! C(o=-18!,f=-16!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 65:sc= 1.06 USER MOD Single : A 58 THR OG1 : rot -65:sc= 0.714 USER MOD Single : A 59 ASN :FLIP amide:sc= -5.24! C(o=-6.1!,f=-5.2!) USER MOD Single : A 62 ASN : amide:sc= -9.56! C(o=-9.6!,f=-21!) USER MOD Single : A 63 THR OG1 : rot 78:sc= 1.58 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.989 14.583 -9.739 1.00 0.00 N ATOM 2 CA MET A 1 -9.996 13.270 -10.435 1.00 0.00 C ATOM 3 C MET A 1 -10.753 12.221 -9.627 1.00 0.00 C ATOM 4 O MET A 1 -10.696 12.210 -8.397 1.00 0.00 O ATOM 5 CB MET A 1 -8.548 12.825 -10.649 1.00 0.00 C ATOM 6 CG MET A 1 -8.417 11.385 -11.116 1.00 0.00 C ATOM 7 SD MET A 1 -8.587 10.200 -9.767 1.00 0.00 S ATOM 8 CE MET A 1 -6.979 10.340 -8.990 1.00 0.00 C ATOM 0 H1 MET A 1 -9.025 14.973 -9.743 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.630 15.239 -10.229 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.307 14.457 -8.757 1.00 0.00 H new ATOM 0 HA MET A 1 -10.504 13.376 -11.394 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.080 13.480 -11.384 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.997 12.947 -9.716 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.176 11.181 -11.871 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.447 11.249 -11.594 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.902 9.615 -8.179 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.200 10.144 -9.727 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.855 11.346 -8.590 1.00 0.00 H new ATOM 20 N GLU A 2 -11.466 11.344 -10.326 1.00 0.00 N ATOM 21 CA GLU A 2 -12.238 10.294 -9.673 1.00 0.00 C ATOM 22 C GLU A 2 -11.560 8.936 -9.835 1.00 0.00 C ATOM 23 O GLU A 2 -10.978 8.641 -10.878 1.00 0.00 O ATOM 24 CB GLU A 2 -13.652 10.243 -10.252 1.00 0.00 C ATOM 25 CG GLU A 2 -13.930 11.334 -11.272 1.00 0.00 C ATOM 26 CD GLU A 2 -14.967 10.923 -12.299 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.078 10.521 -11.892 1.00 0.00 O ATOM 28 OE2 GLU A 2 -14.669 11.002 -13.509 1.00 0.00 O ATOM 0 H GLU A 2 -11.525 11.340 -11.344 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.294 10.525 -8.609 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.810 9.271 -10.720 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.372 10.326 -9.438 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.272 12.231 -10.755 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.002 11.594 -11.782 1.00 0.00 H new ATOM 35 N CYS A 3 -11.641 8.113 -8.794 1.00 0.00 N ATOM 36 CA CYS A 3 -11.038 6.786 -8.818 1.00 0.00 C ATOM 37 C CYS A 3 -12.108 5.699 -8.868 1.00 0.00 C ATOM 38 O CYS A 3 -13.302 5.992 -8.930 1.00 0.00 O ATOM 39 CB CYS A 3 -10.149 6.583 -7.591 1.00 0.00 C ATOM 40 SG CYS A 3 -8.415 7.080 -7.843 1.00 0.00 S ATOM 0 H CYS A 3 -12.119 8.343 -7.923 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.428 6.711 -9.718 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.562 7.152 -6.758 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.177 5.532 -7.305 1.00 0.00 H new ATOM 45 N TYR A 4 -11.669 4.445 -8.843 1.00 0.00 N ATOM 46 CA TYR A 4 -12.585 3.313 -8.887 1.00 0.00 C ATOM 47 C TYR A 4 -12.271 2.320 -7.773 1.00 0.00 C ATOM 48 O TYR A 4 -11.278 1.595 -7.836 1.00 0.00 O ATOM 49 CB TYR A 4 -12.495 2.617 -10.245 1.00 0.00 C ATOM 50 CG TYR A 4 -13.788 2.646 -11.030 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.926 2.006 -10.557 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.869 3.316 -12.245 1.00 0.00 C ATOM 53 CE1 TYR A 4 -16.108 2.031 -11.271 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.047 3.347 -12.965 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.163 2.704 -12.474 1.00 0.00 C ATOM 56 OH TYR A 4 -17.339 2.732 -13.190 1.00 0.00 O ATOM 0 H TYR A 4 -10.683 4.188 -8.792 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.599 3.687 -8.742 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.711 3.092 -10.835 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.196 1.580 -10.093 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.886 1.480 -9.615 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.996 3.821 -12.632 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.984 1.527 -10.890 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.094 3.872 -13.908 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.209 3.248 -14.013 1.00 0.00 H new ATOM 66 N ARG A 5 -13.124 2.291 -6.753 1.00 0.00 N ATOM 67 CA ARG A 5 -12.934 1.386 -5.626 1.00 0.00 C ATOM 68 C ARG A 5 -13.838 0.165 -5.749 1.00 0.00 C ATOM 69 O ARG A 5 -14.628 0.056 -6.687 1.00 0.00 O ATOM 70 CB ARG A 5 -13.213 2.110 -4.308 1.00 0.00 C ATOM 71 CG ARG A 5 -13.261 3.624 -4.441 1.00 0.00 C ATOM 72 CD ARG A 5 -14.421 4.214 -3.654 1.00 0.00 C ATOM 73 NE ARG A 5 -13.968 4.912 -2.454 1.00 0.00 N ATOM 74 CZ ARG A 5 -14.767 5.225 -1.439 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.053 4.900 -1.479 1.00 0.00 N ATOM 76 NH2 ARG A 5 -14.282 5.861 -0.381 1.00 0.00 N ATOM 0 H ARG A 5 -13.952 2.883 -6.685 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.897 1.050 -5.635 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.163 1.759 -3.905 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.442 1.842 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.323 4.052 -4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.357 3.895 -5.492 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.975 4.906 -4.288 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.110 3.418 -3.372 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.984 5.174 -2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.430 4.409 -2.290 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.664 5.141 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.294 6.111 -0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.897 6.100 0.397 1.00 0.00 H new ATOM 90 N CYS A 6 -13.717 -0.753 -4.795 1.00 0.00 N ATOM 91 CA CYS A 6 -14.524 -1.968 -4.795 1.00 0.00 C ATOM 92 C CYS A 6 -15.111 -2.231 -3.412 1.00 0.00 C ATOM 93 O CYS A 6 -14.391 -2.590 -2.479 1.00 0.00 O ATOM 94 CB CYS A 6 -13.681 -3.164 -5.241 1.00 0.00 C ATOM 95 SG CYS A 6 -14.624 -4.713 -5.414 1.00 0.00 S ATOM 0 H CYS A 6 -13.068 -0.678 -4.012 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.346 -1.829 -5.498 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -13.211 -2.928 -6.196 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.878 -3.318 -4.520 1.00 0.00 H new ATOM 100 N GLY A 7 -16.421 -2.049 -3.286 1.00 0.00 N ATOM 101 CA GLY A 7 -17.083 -2.269 -2.014 1.00 0.00 C ATOM 102 C GLY A 7 -17.249 -3.741 -1.692 1.00 0.00 C ATOM 103 O GLY A 7 -16.703 -4.601 -2.385 1.00 0.00 O ATOM 0 H GLY A 7 -17.037 -1.753 -4.043 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.508 -1.790 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.063 -1.791 -2.031 1.00 0.00 H new ATOM 107 N VAL A 8 -18.004 -4.031 -0.638 1.00 0.00 N ATOM 108 CA VAL A 8 -18.241 -5.409 -0.224 1.00 0.00 C ATOM 109 C VAL A 8 -19.063 -6.165 -1.262 1.00 0.00 C ATOM 110 O VAL A 8 -18.800 -7.335 -1.544 1.00 0.00 O ATOM 111 CB VAL A 8 -18.972 -5.469 1.131 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.386 -4.924 0.998 1.00 0.00 C ATOM 113 CG2 VAL A 8 -18.988 -6.892 1.666 1.00 0.00 C ATOM 0 H VAL A 8 -18.462 -3.331 -0.055 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.263 -5.880 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 8 -18.433 -4.845 1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -20.888 -4.974 1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.346 -3.888 0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.939 -5.519 0.271 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -19.508 -6.915 2.624 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.503 -7.541 0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -17.964 -7.242 1.801 1.00 0.00 H new ATOM 123 N SER A 9 -20.061 -5.491 -1.827 1.00 0.00 N ATOM 124 CA SER A 9 -20.923 -6.103 -2.832 1.00 0.00 C ATOM 125 C SER A 9 -20.778 -5.399 -4.178 1.00 0.00 C ATOM 126 O SER A 9 -21.435 -5.765 -5.153 1.00 0.00 O ATOM 127 CB SER A 9 -22.382 -6.057 -2.376 1.00 0.00 C ATOM 128 OG SER A 9 -23.165 -7.009 -3.076 1.00 0.00 O ATOM 0 H SER A 9 -20.292 -4.522 -1.606 1.00 0.00 H new ATOM 0 HA SER A 9 -20.617 -7.142 -2.952 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.438 -6.252 -1.305 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.786 -5.058 -2.540 1.00 0.00 H new ATOM 0 HG SER A 9 -22.927 -6.993 -4.026 1.00 0.00 H new ATOM 134 N GLY A 10 -19.916 -4.389 -4.226 1.00 0.00 N ATOM 135 CA GLY A 10 -19.708 -3.652 -5.459 1.00 0.00 C ATOM 136 C GLY A 10 -18.240 -3.522 -5.823 1.00 0.00 C ATOM 137 O GLY A 10 -17.378 -3.460 -4.947 1.00 0.00 O ATOM 0 H GLY A 10 -19.358 -4.068 -3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.236 -4.153 -6.270 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.143 -2.658 -5.361 1.00 0.00 H new ATOM 141 N CYS A 11 -17.960 -3.478 -7.122 1.00 0.00 N ATOM 142 CA CYS A 11 -16.590 -3.351 -7.606 1.00 0.00 C ATOM 143 C CYS A 11 -16.513 -2.334 -8.738 1.00 0.00 C ATOM 144 O CYS A 11 -15.547 -2.305 -9.500 1.00 0.00 O ATOM 145 CB CYS A 11 -16.066 -4.707 -8.083 1.00 0.00 C ATOM 146 SG CYS A 11 -14.448 -5.168 -7.384 1.00 0.00 S ATOM 0 H CYS A 11 -18.664 -3.528 -7.858 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.967 -3.002 -6.782 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -16.794 -5.477 -7.825 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.989 -4.693 -9.170 1.00 0.00 H new ATOM 151 N HIS A 12 -17.541 -1.499 -8.835 1.00 0.00 N ATOM 152 CA HIS A 12 -17.600 -0.472 -9.867 1.00 0.00 C ATOM 153 C HIS A 12 -18.072 0.850 -9.274 1.00 0.00 C ATOM 154 O HIS A 12 -18.975 1.495 -9.808 1.00 0.00 O ATOM 155 CB HIS A 12 -18.540 -0.905 -10.993 1.00 0.00 C ATOM 156 CG HIS A 12 -17.831 -1.260 -12.263 1.00 0.00 C ATOM 157 ND1 HIS A 12 -18.489 -1.649 -13.411 1.00 0.00 N ATOM 158 CD2 HIS A 12 -16.511 -1.282 -12.564 1.00 0.00 C ATOM 159 CE1 HIS A 12 -17.605 -1.897 -14.361 1.00 0.00 C ATOM 160 NE2 HIS A 12 -16.398 -1.680 -13.873 1.00 0.00 N ATOM 0 H HIS A 12 -18.347 -1.514 -8.210 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.599 -0.336 -10.276 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.122 -1.764 -10.659 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -19.247 -0.100 -11.194 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.698 -1.033 -11.898 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.831 -2.222 -15.366 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.523 -1.790 -14.385 1.00 0.00 H new ATOM 169 N LEU A 13 -17.461 1.244 -8.161 1.00 0.00 N ATOM 170 CA LEU A 13 -17.823 2.479 -7.487 1.00 0.00 C ATOM 171 C LEU A 13 -16.860 3.606 -7.846 1.00 0.00 C ATOM 172 O LEU A 13 -15.643 3.456 -7.740 1.00 0.00 O ATOM 173 CB LEU A 13 -17.822 2.259 -5.977 1.00 0.00 C ATOM 174 CG LEU A 13 -18.290 0.874 -5.523 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.382 -0.207 -6.084 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.335 0.801 -4.005 1.00 0.00 C ATOM 0 H LEU A 13 -16.711 0.722 -7.708 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.821 2.768 -7.816 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.812 2.425 -5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -18.462 3.011 -5.515 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.297 0.707 -5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -17.731 -1.184 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.400 -0.168 -7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.363 -0.046 -5.732 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -18.670 -0.190 -3.698 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.340 0.989 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.028 1.552 -3.625 1.00 0.00 H new ATOM 188 N LYS A 14 -17.418 4.734 -8.275 1.00 0.00 N ATOM 189 CA LYS A 14 -16.621 5.888 -8.654 1.00 0.00 C ATOM 190 C LYS A 14 -16.580 6.917 -7.529 1.00 0.00 C ATOM 191 O LYS A 14 -17.618 7.403 -7.079 1.00 0.00 O ATOM 192 CB LYS A 14 -17.200 6.523 -9.916 1.00 0.00 C ATOM 193 CG LYS A 14 -17.305 8.037 -9.839 1.00 0.00 C ATOM 194 CD LYS A 14 -18.579 8.541 -10.498 1.00 0.00 C ATOM 195 CE LYS A 14 -18.717 8.017 -11.918 1.00 0.00 C ATOM 196 NZ LYS A 14 -20.142 7.912 -12.335 1.00 0.00 N ATOM 0 H LYS A 14 -18.425 4.870 -8.368 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.602 5.553 -8.848 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.576 6.253 -10.768 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -18.190 6.107 -10.101 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.285 8.352 -8.796 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.440 8.488 -10.325 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.442 8.230 -9.909 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.577 9.631 -10.510 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -18.186 8.679 -12.602 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.244 7.038 -11.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -20.193 7.551 -13.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.643 7.261 -11.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -20.587 8.851 -12.290 1.00 0.00 H new ATOM 210 N ILE A 15 -15.374 7.248 -7.080 1.00 0.00 N ATOM 211 CA ILE A 15 -15.197 8.222 -6.011 1.00 0.00 C ATOM 212 C ILE A 15 -14.540 9.494 -6.536 1.00 0.00 C ATOM 213 O ILE A 15 -13.861 9.473 -7.561 1.00 0.00 O ATOM 214 CB ILE A 15 -14.344 7.648 -4.862 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.567 8.765 -4.165 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.394 6.583 -5.389 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.128 8.409 -2.761 1.00 0.00 C ATOM 0 H ILE A 15 -14.504 6.855 -7.441 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.189 8.460 -5.628 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.009 7.186 -4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -12.688 9.012 -4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.188 9.660 -4.127 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.799 6.187 -4.566 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.968 5.775 -5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.733 7.022 -6.136 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.583 9.247 -2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.004 8.191 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.481 7.533 -2.793 1.00 0.00 H new ATOM 229 N THR A 16 -14.748 10.600 -5.830 1.00 0.00 N ATOM 230 CA THR A 16 -14.174 11.878 -6.234 1.00 0.00 C ATOM 231 C THR A 16 -13.113 12.340 -5.241 1.00 0.00 C ATOM 232 O THR A 16 -13.432 12.808 -4.148 1.00 0.00 O ATOM 233 CB THR A 16 -15.270 12.938 -6.355 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.417 12.404 -6.992 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.837 14.159 -7.137 1.00 0.00 C ATOM 0 H THR A 16 -15.308 10.638 -4.978 1.00 0.00 H new ATOM 0 HA THR A 16 -13.700 11.741 -7.206 1.00 0.00 H new ATOM 0 HB THR A 16 -15.492 13.241 -5.332 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.107 13.097 -7.058 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.661 14.871 -7.185 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.984 14.624 -6.643 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.554 13.863 -8.147 1.00 0.00 H new ATOM 243 N CYS A 17 -11.849 12.209 -5.632 1.00 0.00 N ATOM 244 CA CYS A 17 -10.739 12.616 -4.778 1.00 0.00 C ATOM 245 C CYS A 17 -10.592 14.134 -4.770 1.00 0.00 C ATOM 246 O CYS A 17 -10.692 14.783 -5.812 1.00 0.00 O ATOM 247 CB CYS A 17 -9.437 11.968 -5.254 1.00 0.00 C ATOM 248 SG CYS A 17 -9.678 10.468 -6.260 1.00 0.00 S ATOM 0 H CYS A 17 -11.568 11.824 -6.534 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.951 12.282 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.873 12.696 -5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.830 11.716 -4.385 1.00 0.00 H new ATOM 253 N SER A 18 -10.358 14.696 -3.589 1.00 0.00 N ATOM 254 CA SER A 18 -10.202 16.140 -3.447 1.00 0.00 C ATOM 255 C SER A 18 -8.749 16.555 -3.651 1.00 0.00 C ATOM 256 O SER A 18 -7.834 15.740 -3.530 1.00 0.00 O ATOM 257 CB SER A 18 -10.686 16.593 -2.070 1.00 0.00 C ATOM 258 OG SER A 18 -10.078 15.834 -1.039 1.00 0.00 O ATOM 0 H SER A 18 -10.272 14.175 -2.717 1.00 0.00 H new ATOM 0 HA SER A 18 -10.808 16.622 -4.214 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.458 17.650 -1.931 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.770 16.490 -2.010 1.00 0.00 H new ATOM 0 HG SER A 18 -10.403 16.145 -0.168 1.00 0.00 H new ATOM 264 N ALA A 19 -8.544 17.831 -3.961 1.00 0.00 N ATOM 265 CA ALA A 19 -7.204 18.362 -4.182 1.00 0.00 C ATOM 266 C ALA A 19 -6.173 17.606 -3.354 1.00 0.00 C ATOM 267 O ALA A 19 -5.051 17.371 -3.804 1.00 0.00 O ATOM 268 CB ALA A 19 -7.165 19.846 -3.851 1.00 0.00 C ATOM 0 H ALA A 19 -9.291 18.518 -4.065 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.954 18.229 -5.235 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.159 20.230 -4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.869 20.380 -4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.439 19.993 -2.806 1.00 0.00 H new ATOM 274 N GLU A 20 -6.560 17.226 -2.141 1.00 0.00 N ATOM 275 CA GLU A 20 -5.669 16.494 -1.250 1.00 0.00 C ATOM 276 C GLU A 20 -5.085 15.274 -1.953 1.00 0.00 C ATOM 277 O GLU A 20 -3.872 15.063 -1.949 1.00 0.00 O ATOM 278 CB GLU A 20 -6.419 16.064 0.011 1.00 0.00 C ATOM 279 CG GLU A 20 -5.699 16.422 1.300 1.00 0.00 C ATOM 280 CD GLU A 20 -5.951 15.417 2.408 1.00 0.00 C ATOM 281 OE1 GLU A 20 -5.996 14.205 2.110 1.00 0.00 O ATOM 282 OE2 GLU A 20 -6.104 15.844 3.572 1.00 0.00 O ATOM 0 H GLU A 20 -7.485 17.413 -1.753 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.849 17.155 -0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.404 16.530 0.014 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.576 14.986 -0.020 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.628 16.485 1.108 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.022 17.409 1.630 1.00 0.00 H new ATOM 289 N GLU A 21 -5.957 14.472 -2.555 1.00 0.00 N ATOM 290 CA GLU A 21 -5.531 13.273 -3.263 1.00 0.00 C ATOM 291 C GLU A 21 -5.812 13.396 -4.757 1.00 0.00 C ATOM 292 O GLU A 21 -6.865 13.887 -5.161 1.00 0.00 O ATOM 293 CB GLU A 21 -6.249 12.049 -2.696 1.00 0.00 C ATOM 294 CG GLU A 21 -7.727 12.280 -2.425 1.00 0.00 C ATOM 295 CD GLU A 21 -8.277 11.346 -1.364 1.00 0.00 C ATOM 296 OE1 GLU A 21 -7.763 11.371 -0.227 1.00 0.00 O ATOM 297 OE2 GLU A 21 -9.221 10.589 -1.673 1.00 0.00 O ATOM 0 H GLU A 21 -6.964 14.632 -2.566 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.456 13.156 -3.124 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.142 11.220 -3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.761 11.749 -1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.878 13.312 -2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.288 12.144 -3.350 1.00 0.00 H new ATOM 304 N THR A 22 -4.863 12.945 -5.572 1.00 0.00 N ATOM 305 CA THR A 22 -5.013 13.008 -7.021 1.00 0.00 C ATOM 306 C THR A 22 -4.477 11.744 -7.684 1.00 0.00 C ATOM 307 O THR A 22 -4.535 11.600 -8.905 1.00 0.00 O ATOM 308 CB THR A 22 -4.289 14.234 -7.577 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.047 13.865 -8.152 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.014 15.293 -6.531 1.00 0.00 C ATOM 0 H THR A 22 -3.985 12.534 -5.255 1.00 0.00 H new ATOM 0 HA THR A 22 -6.077 13.088 -7.245 1.00 0.00 H new ATOM 0 HB THR A 22 -4.962 14.652 -8.325 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.599 14.663 -8.504 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.498 16.135 -6.993 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.956 15.635 -6.103 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.389 14.873 -5.743 1.00 0.00 H new ATOM 318 N PHE A 23 -3.955 10.828 -6.874 1.00 0.00 N ATOM 319 CA PHE A 23 -3.410 9.579 -7.387 1.00 0.00 C ATOM 320 C PHE A 23 -4.411 8.440 -7.223 1.00 0.00 C ATOM 321 O PHE A 23 -5.268 8.477 -6.341 1.00 0.00 O ATOM 322 CB PHE A 23 -2.105 9.242 -6.667 1.00 0.00 C ATOM 323 CG PHE A 23 -0.886 9.801 -7.344 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.943 11.018 -8.006 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.316 9.111 -7.319 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.176 11.535 -8.631 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.437 9.624 -7.943 1.00 0.00 C ATOM 328 CZ PHE A 23 1.367 10.837 -8.600 1.00 0.00 C ATOM 0 H PHE A 23 -3.899 10.929 -5.861 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.208 9.704 -8.451 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.152 9.625 -5.647 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.007 8.159 -6.597 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.872 11.568 -8.034 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.377 8.162 -6.806 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.119 12.484 -9.143 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.368 9.077 -7.917 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.242 11.239 -9.089 1.00 0.00 H new ATOM 338 N CYS A 24 -4.297 7.431 -8.081 1.00 0.00 N ATOM 339 CA CYS A 24 -5.194 6.283 -8.034 1.00 0.00 C ATOM 340 C CYS A 24 -4.424 4.997 -7.754 1.00 0.00 C ATOM 341 O CYS A 24 -3.769 4.449 -8.639 1.00 0.00 O ATOM 342 CB CYS A 24 -5.956 6.153 -9.354 1.00 0.00 C ATOM 343 SG CYS A 24 -7.710 5.705 -9.159 1.00 0.00 S ATOM 0 H CYS A 24 -3.592 7.386 -8.817 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.904 6.444 -7.222 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.891 7.098 -9.893 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.466 5.400 -9.971 1.00 0.00 H new ATOM 348 N TYR A 25 -4.507 4.518 -6.517 1.00 0.00 N ATOM 349 CA TYR A 25 -3.817 3.295 -6.126 1.00 0.00 C ATOM 350 C TYR A 25 -4.772 2.106 -6.120 1.00 0.00 C ATOM 351 O TYR A 25 -5.868 2.179 -5.564 1.00 0.00 O ATOM 352 CB TYR A 25 -3.180 3.462 -4.745 1.00 0.00 C ATOM 353 CG TYR A 25 -4.110 3.116 -3.605 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.195 3.925 -3.299 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.900 1.978 -2.834 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.049 3.612 -2.258 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.749 1.658 -1.791 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.821 2.478 -1.508 1.00 0.00 C ATOM 359 OH TYR A 25 -6.669 2.161 -0.472 1.00 0.00 O ATOM 0 H TYR A 25 -5.044 4.958 -5.770 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.033 3.102 -6.858 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.293 2.831 -4.684 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.846 4.493 -4.630 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.375 4.815 -3.884 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.061 1.334 -3.053 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.890 4.252 -2.034 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.574 0.771 -1.201 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.569 2.495 -0.672 1.00 0.00 H new ATOM 369 N LYS A 26 -4.345 1.010 -6.739 1.00 0.00 N ATOM 370 CA LYS A 26 -5.156 -0.201 -6.806 1.00 0.00 C ATOM 371 C LYS A 26 -4.326 -1.427 -6.443 1.00 0.00 C ATOM 372 O LYS A 26 -3.573 -1.946 -7.267 1.00 0.00 O ATOM 373 CB LYS A 26 -5.753 -0.367 -8.205 1.00 0.00 C ATOM 374 CG LYS A 26 -6.386 -1.728 -8.440 1.00 0.00 C ATOM 375 CD LYS A 26 -7.043 -1.806 -9.809 1.00 0.00 C ATOM 376 CE LYS A 26 -6.065 -1.444 -10.915 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.689 -0.565 -11.942 1.00 0.00 N ATOM 0 H LYS A 26 -3.440 0.935 -7.203 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.968 -0.106 -6.085 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.505 0.406 -8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.970 -0.207 -8.946 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.625 -2.504 -8.355 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.129 -1.924 -7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.425 -2.814 -9.974 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.899 -1.131 -9.843 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.199 -0.941 -10.484 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.700 -2.355 -11.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.670 -1.043 -12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.674 -0.365 -11.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.159 0.328 -12.003 1.00 0.00 H new ATOM 391 N TRP A 27 -4.463 -1.880 -5.201 1.00 0.00 N ATOM 392 CA TRP A 27 -3.722 -3.041 -4.723 1.00 0.00 C ATOM 393 C TRP A 27 -4.603 -4.287 -4.709 1.00 0.00 C ATOM 394 O TRP A 27 -5.800 -4.210 -4.430 1.00 0.00 O ATOM 395 CB TRP A 27 -3.174 -2.768 -3.321 1.00 0.00 C ATOM 396 CG TRP A 27 -2.759 -4.005 -2.585 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.543 -4.623 -2.643 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.557 -4.773 -1.676 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.534 -5.727 -1.825 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.759 -5.841 -1.221 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.867 -4.663 -1.202 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.229 -6.788 -0.315 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.332 -5.605 -0.304 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.514 -6.654 0.132 1.00 0.00 C ATOM 0 H TRP A 27 -5.081 -1.460 -4.507 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.892 -3.222 -5.405 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.318 -2.098 -3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.934 -2.247 -2.739 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.709 -4.292 -3.244 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.745 -6.359 -1.689 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.505 -3.856 -1.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.601 -7.599 0.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.343 -5.531 0.068 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.906 -7.373 0.836 1.00 0.00 H new ATOM 415 N LEU A 28 -4.003 -5.434 -5.009 1.00 0.00 N ATOM 416 CA LEU A 28 -4.735 -6.697 -5.027 1.00 0.00 C ATOM 417 C LEU A 28 -3.968 -7.782 -4.279 1.00 0.00 C ATOM 418 O LEU A 28 -2.764 -7.951 -4.472 1.00 0.00 O ATOM 419 CB LEU A 28 -4.993 -7.142 -6.468 1.00 0.00 C ATOM 420 CG LEU A 28 -5.811 -8.428 -6.610 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.734 -8.608 -5.415 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.611 -8.410 -7.904 1.00 0.00 C ATOM 0 H LEU A 28 -3.014 -5.516 -5.243 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.690 -6.540 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.511 -6.340 -6.993 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.034 -7.282 -6.967 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.122 -9.272 -6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.308 -9.527 -5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.141 -8.665 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.416 -7.760 -5.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.187 -9.332 -7.989 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.290 -7.557 -7.900 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.930 -8.328 -8.751 1.00 0.00 H new ATOM 434 N ASN A 29 -4.674 -8.517 -3.424 1.00 0.00 N ATOM 435 CA ASN A 29 -4.060 -9.587 -2.648 1.00 0.00 C ATOM 436 C ASN A 29 -4.625 -10.945 -3.048 1.00 0.00 C ATOM 437 O ASN A 29 -5.814 -11.209 -2.875 1.00 0.00 O ATOM 438 CB ASN A 29 -4.283 -9.350 -1.153 1.00 0.00 C ATOM 439 CG ASN A 29 -3.169 -9.931 -0.304 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.484 -10.869 -0.712 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.982 -9.373 0.888 1.00 0.00 N ATOM 0 H ASN A 29 -5.671 -8.390 -3.252 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.990 -9.585 -2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.359 -8.279 -0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.233 -9.794 -0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.247 -9.721 1.504 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.573 -8.597 1.186 1.00 0.00 H new ATOM 448 N LYS A 30 -3.763 -11.804 -3.584 1.00 0.00 N ATOM 449 CA LYS A 30 -4.175 -13.134 -4.009 1.00 0.00 C ATOM 450 C LYS A 30 -4.301 -14.071 -2.812 1.00 0.00 C ATOM 451 O LYS A 30 -4.692 -15.229 -2.954 1.00 0.00 O ATOM 452 CB LYS A 30 -3.171 -13.699 -5.014 1.00 0.00 C ATOM 453 CG LYS A 30 -3.496 -13.352 -6.457 1.00 0.00 C ATOM 454 CD LYS A 30 -3.401 -14.572 -7.360 1.00 0.00 C ATOM 455 CE LYS A 30 -1.958 -14.996 -7.570 1.00 0.00 C ATOM 456 NZ LYS A 30 -1.511 -15.975 -6.542 1.00 0.00 N ATOM 0 H LYS A 30 -2.775 -11.601 -3.734 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.151 -13.054 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.177 -13.322 -4.773 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.135 -14.783 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.501 -12.934 -6.514 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.810 -12.582 -6.810 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.964 -15.396 -6.921 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.860 -14.350 -8.323 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.850 -15.436 -8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.313 -14.118 -7.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.698 -16.512 -6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.233 -15.468 -5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.289 -16.630 -6.324 1.00 0.00 H new ATOM 470 N ILE A 31 -3.966 -13.560 -1.631 1.00 0.00 N ATOM 471 CA ILE A 31 -4.041 -14.348 -0.407 1.00 0.00 C ATOM 472 C ILE A 31 -5.234 -13.924 0.444 1.00 0.00 C ATOM 473 O ILE A 31 -6.016 -14.761 0.894 1.00 0.00 O ATOM 474 CB ILE A 31 -2.755 -14.210 0.430 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.620 -15.023 -0.200 1.00 0.00 C ATOM 476 CG2 ILE A 31 -3.004 -14.656 1.863 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.494 -16.423 0.361 1.00 0.00 C ATOM 0 H ILE A 31 -3.640 -12.603 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.160 -15.389 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.459 -13.161 0.445 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.783 -15.085 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.679 -14.494 -0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.086 -14.552 2.441 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.784 -14.037 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.321 -15.699 1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.670 -16.940 -0.132 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.300 -16.370 1.432 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.421 -16.970 0.187 1.00 0.00 H new ATOM 489 N SER A 32 -5.364 -12.619 0.660 1.00 0.00 N ATOM 490 CA SER A 32 -6.462 -12.082 1.456 1.00 0.00 C ATOM 491 C SER A 32 -7.632 -11.680 0.564 1.00 0.00 C ATOM 492 O SER A 32 -8.639 -11.158 1.043 1.00 0.00 O ATOM 493 CB SER A 32 -5.988 -10.877 2.269 1.00 0.00 C ATOM 494 OG SER A 32 -7.056 -10.304 3.004 1.00 0.00 O ATOM 0 H SER A 32 -4.723 -11.914 0.295 1.00 0.00 H new ATOM 0 HA SER A 32 -6.799 -12.862 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.196 -11.184 2.952 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.560 -10.129 1.601 1.00 0.00 H new ATOM 0 HG SER A 32 -7.904 -10.499 2.554 1.00 0.00 H new ATOM 500 N ASN A 33 -7.492 -11.927 -0.734 1.00 0.00 N ATOM 501 CA ASN A 33 -8.537 -11.590 -1.693 1.00 0.00 C ATOM 502 C ASN A 33 -9.024 -10.161 -1.485 1.00 0.00 C ATOM 503 O ASN A 33 -10.071 -9.769 -2.001 1.00 0.00 O ATOM 504 CB ASN A 33 -9.709 -12.566 -1.567 1.00 0.00 C ATOM 505 CG ASN A 33 -10.810 -12.033 -0.672 1.00 0.00 C ATOM 506 OD1 ASN A 33 -11.764 -11.415 -1.143 1.00 0.00 O ATOM 507 ND2 ASN A 33 -10.683 -12.273 0.628 1.00 0.00 N ATOM 0 H ASN A 33 -6.665 -12.359 -1.146 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.116 -11.669 -2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.116 -12.770 -2.557 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.348 -13.514 -1.169 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.394 -11.940 1.280 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.875 -12.790 0.975 1.00 0.00 H new ATOM 514 N GLU A 34 -8.258 -9.386 -0.724 1.00 0.00 N ATOM 515 CA GLU A 34 -8.610 -7.998 -0.447 1.00 0.00 C ATOM 516 C GLU A 34 -7.909 -7.059 -1.422 1.00 0.00 C ATOM 517 O GLU A 34 -6.782 -7.316 -1.845 1.00 0.00 O ATOM 518 CB GLU A 34 -8.239 -7.632 0.991 1.00 0.00 C ATOM 519 CG GLU A 34 -7.868 -6.170 1.170 1.00 0.00 C ATOM 520 CD GLU A 34 -8.252 -5.633 2.535 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.466 -5.819 3.488 1.00 0.00 O ATOM 522 OE2 GLU A 34 -9.339 -5.028 2.651 1.00 0.00 O ATOM 0 H GLU A 34 -7.389 -9.696 -0.288 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.687 -7.888 -0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.078 -7.868 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.402 -8.252 1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.794 -6.051 1.026 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.360 -5.577 0.399 1.00 0.00 H new ATOM 529 N ARG A 35 -8.584 -5.970 -1.777 1.00 0.00 N ATOM 530 CA ARG A 35 -8.024 -4.995 -2.705 1.00 0.00 C ATOM 531 C ARG A 35 -8.128 -3.581 -2.144 1.00 0.00 C ATOM 532 O ARG A 35 -9.188 -3.165 -1.676 1.00 0.00 O ATOM 533 CB ARG A 35 -8.742 -5.076 -4.054 1.00 0.00 C ATOM 534 CG ARG A 35 -9.587 -6.330 -4.218 1.00 0.00 C ATOM 535 CD ARG A 35 -10.894 -6.228 -3.448 1.00 0.00 C ATOM 536 NE ARG A 35 -11.862 -7.232 -3.878 1.00 0.00 N ATOM 537 CZ ARG A 35 -13.050 -7.400 -3.306 1.00 0.00 C ATOM 538 NH1 ARG A 35 -13.413 -6.635 -2.287 1.00 0.00 N ATOM 539 NH2 ARG A 35 -13.877 -8.335 -3.755 1.00 0.00 N ATOM 0 H ARG A 35 -9.518 -5.741 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.969 -5.230 -2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.380 -4.200 -4.170 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.002 -5.039 -4.853 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.798 -6.492 -5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.025 -7.196 -3.869 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.697 -6.347 -2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.318 -5.233 -3.585 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.613 -7.838 -4.660 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.780 -5.915 -1.939 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.325 -6.766 -1.850 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.601 -8.926 -4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.788 -8.463 -3.316 1.00 0.00 H new ATOM 553 N TRP A 36 -7.022 -2.846 -2.197 1.00 0.00 N ATOM 554 CA TRP A 36 -6.991 -1.477 -1.696 1.00 0.00 C ATOM 555 C TRP A 36 -7.118 -0.478 -2.842 1.00 0.00 C ATOM 556 O TRP A 36 -6.117 0.003 -3.373 1.00 0.00 O ATOM 557 CB TRP A 36 -5.696 -1.223 -0.923 1.00 0.00 C ATOM 558 CG TRP A 36 -5.662 -1.898 0.414 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.656 -1.911 1.351 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.579 -2.654 0.967 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.257 -2.630 2.452 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.986 -3.097 2.240 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.305 -3.002 0.509 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.165 -3.867 3.059 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.491 -3.768 1.323 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.923 -4.193 2.585 1.00 0.00 C ATOM 0 H TRP A 36 -6.136 -3.175 -2.581 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.838 -1.342 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.851 -1.569 -1.519 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.569 -0.149 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.615 -1.427 1.242 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.816 -2.790 3.290 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.963 -2.678 -0.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.496 -4.195 4.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.505 -4.043 0.979 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.263 -4.790 3.197 1.00 0.00 H new ATOM 577 N LEU A 37 -8.355 -0.172 -3.219 1.00 0.00 N ATOM 578 CA LEU A 37 -8.614 0.768 -4.303 1.00 0.00 C ATOM 579 C LEU A 37 -9.113 2.103 -3.760 1.00 0.00 C ATOM 580 O LEU A 37 -10.046 2.150 -2.958 1.00 0.00 O ATOM 581 CB LEU A 37 -9.642 0.186 -5.274 1.00 0.00 C ATOM 582 CG LEU A 37 -9.081 -0.807 -6.294 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.686 -2.106 -5.610 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.095 -1.069 -7.396 1.00 0.00 C ATOM 0 H LEU A 37 -9.194 -0.562 -2.790 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.677 0.939 -4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.423 -0.311 -4.698 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.116 1.007 -5.812 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.189 -0.372 -6.745 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.289 -2.801 -6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.924 -1.904 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.561 -2.546 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.679 -1.777 -8.112 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.005 -1.484 -6.962 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.329 -0.134 -7.905 1.00 0.00 H new ATOM 596 N GLY A 38 -8.486 3.188 -4.203 1.00 0.00 N ATOM 597 CA GLY A 38 -8.880 4.510 -3.752 1.00 0.00 C ATOM 598 C GLY A 38 -7.914 5.590 -4.197 1.00 0.00 C ATOM 599 O GLY A 38 -7.053 5.351 -5.044 1.00 0.00 O ATOM 0 H GLY A 38 -7.712 3.175 -4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.875 4.738 -4.134 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.947 4.514 -2.664 1.00 0.00 H new ATOM 603 N CYS A 39 -8.059 6.782 -3.628 1.00 0.00 N ATOM 604 CA CYS A 39 -7.201 7.902 -3.968 1.00 0.00 C ATOM 605 C CYS A 39 -6.099 8.077 -2.929 1.00 0.00 C ATOM 606 O CYS A 39 -6.326 7.898 -1.733 1.00 0.00 O ATOM 607 CB CYS A 39 -8.034 9.177 -4.062 1.00 0.00 C ATOM 608 SG CYS A 39 -9.636 8.961 -4.902 1.00 0.00 S ATOM 0 H CYS A 39 -8.768 6.994 -2.926 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.733 7.700 -4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.212 9.556 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.458 9.936 -4.592 1.00 0.00 H new ATOM 613 N ALA A 40 -4.904 8.426 -3.394 1.00 0.00 N ATOM 614 CA ALA A 40 -3.767 8.624 -2.504 1.00 0.00 C ATOM 615 C ALA A 40 -2.953 9.847 -2.912 1.00 0.00 C ATOM 616 O ALA A 40 -2.949 10.242 -4.079 1.00 0.00 O ATOM 617 CB ALA A 40 -2.887 7.383 -2.491 1.00 0.00 C ATOM 0 H ALA A 40 -4.698 8.577 -4.382 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.151 8.797 -1.499 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.041 7.544 -1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.468 6.529 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.521 7.186 -3.499 1.00 0.00 H new ATOM 623 N LYS A 41 -2.263 10.439 -1.944 1.00 0.00 N ATOM 624 CA LYS A 41 -1.440 11.615 -2.199 1.00 0.00 C ATOM 625 C LYS A 41 -0.113 11.216 -2.834 1.00 0.00 C ATOM 626 O LYS A 41 0.580 12.043 -3.426 1.00 0.00 O ATOM 627 CB LYS A 41 -1.189 12.381 -0.898 1.00 0.00 C ATOM 628 CG LYS A 41 -1.364 11.532 0.350 1.00 0.00 C ATOM 629 CD LYS A 41 -2.822 11.159 0.572 1.00 0.00 C ATOM 630 CE LYS A 41 -3.662 12.379 0.914 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.910 13.354 1.750 1.00 0.00 N ATOM 0 H LYS A 41 -2.257 10.123 -0.974 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.976 12.263 -2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.177 12.785 -0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.871 13.230 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.765 10.626 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.991 12.077 1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.218 10.683 -0.325 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.893 10.429 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.988 12.865 -0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.561 12.064 1.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.572 14.045 2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.421 12.849 2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.211 13.850 1.161 1.00 0.00 H new ATOM 645 N THR A 42 0.232 9.939 -2.707 1.00 0.00 N ATOM 646 CA THR A 42 1.473 9.419 -3.266 1.00 0.00 C ATOM 647 C THR A 42 1.247 8.046 -3.892 1.00 0.00 C ATOM 648 O THR A 42 0.109 7.599 -4.032 1.00 0.00 O ATOM 649 CB THR A 42 2.548 9.328 -2.183 1.00 0.00 C ATOM 650 OG1 THR A 42 2.765 7.982 -1.802 1.00 0.00 O ATOM 651 CG2 THR A 42 2.205 10.110 -0.933 1.00 0.00 C ATOM 0 H THR A 42 -0.333 9.244 -2.220 1.00 0.00 H new ATOM 0 HA THR A 42 1.811 10.105 -4.043 1.00 0.00 H new ATOM 0 HB THR A 42 3.444 9.760 -2.629 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.458 7.946 -1.110 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.009 10.003 -0.205 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.081 11.163 -1.185 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.277 9.727 -0.508 1.00 0.00 H new ATOM 659 N CYS A 43 2.335 7.381 -4.263 1.00 0.00 N ATOM 660 CA CYS A 43 2.247 6.058 -4.870 1.00 0.00 C ATOM 661 C CYS A 43 2.580 4.968 -3.858 1.00 0.00 C ATOM 662 O CYS A 43 3.424 5.158 -2.981 1.00 0.00 O ATOM 663 CB CYS A 43 3.190 5.956 -6.069 1.00 0.00 C ATOM 664 SG CYS A 43 3.315 4.280 -6.770 1.00 0.00 S ATOM 0 H CYS A 43 3.286 7.735 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 43 1.221 5.914 -5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.849 6.640 -6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.183 6.288 -5.767 1.00 0.00 H new ATOM 669 N THR A 44 1.914 3.827 -3.987 1.00 0.00 N ATOM 670 CA THR A 44 2.139 2.705 -3.084 1.00 0.00 C ATOM 671 C THR A 44 2.265 1.401 -3.864 1.00 0.00 C ATOM 672 O THR A 44 1.909 0.332 -3.367 1.00 0.00 O ATOM 673 CB THR A 44 0.997 2.599 -2.073 1.00 0.00 C ATOM 674 OG1 THR A 44 1.478 2.160 -0.815 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.098 1.647 -2.503 1.00 0.00 C ATOM 0 H THR A 44 1.214 3.654 -4.708 1.00 0.00 H new ATOM 0 HA THR A 44 3.072 2.882 -2.549 1.00 0.00 H new ATOM 0 HB THR A 44 0.578 3.603 -2.007 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.732 2.100 -0.182 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.876 1.619 -1.740 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.526 1.987 -3.446 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.319 0.648 -2.633 1.00 0.00 H new ATOM 683 N GLU A 45 2.775 1.497 -5.088 1.00 0.00 N ATOM 684 CA GLU A 45 2.949 0.330 -5.937 1.00 0.00 C ATOM 685 C GLU A 45 3.573 -0.823 -5.159 1.00 0.00 C ATOM 686 O GLU A 45 4.610 -0.662 -4.515 1.00 0.00 O ATOM 687 CB GLU A 45 3.823 0.685 -7.140 1.00 0.00 C ATOM 688 CG GLU A 45 3.164 0.400 -8.477 1.00 0.00 C ATOM 689 CD GLU A 45 4.019 -0.472 -9.375 1.00 0.00 C ATOM 690 OE1 GLU A 45 4.945 0.067 -10.018 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.764 -1.693 -9.436 1.00 0.00 O ATOM 0 H GLU A 45 3.075 2.375 -5.512 1.00 0.00 H new ATOM 0 HA GLU A 45 1.967 0.012 -6.288 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.082 1.743 -7.090 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.756 0.125 -7.078 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.205 -0.090 -8.308 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.956 1.343 -8.983 1.00 0.00 H new ATOM 698 N ILE A 46 2.935 -1.986 -5.224 1.00 0.00 N ATOM 699 CA ILE A 46 3.422 -3.164 -4.531 1.00 0.00 C ATOM 700 C ILE A 46 3.423 -4.379 -5.453 1.00 0.00 C ATOM 701 O ILE A 46 2.510 -5.203 -5.412 1.00 0.00 O ATOM 702 CB ILE A 46 2.572 -3.476 -3.284 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.564 -2.277 -2.333 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.100 -4.716 -2.579 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.236 -2.065 -1.640 1.00 0.00 C ATOM 0 H ILE A 46 2.076 -2.134 -5.753 1.00 0.00 H new ATOM 0 HA ILE A 46 4.443 -2.948 -4.217 1.00 0.00 H new ATOM 0 HB ILE A 46 1.547 -3.672 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.340 -2.416 -1.580 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.820 -1.378 -2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.489 -4.923 -1.700 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.058 -5.567 -3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.132 -4.548 -2.272 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.303 -1.199 -0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.460 -1.895 -2.386 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.987 -2.949 -1.052 1.00 0.00 H new ATOM 717 N ASP A 47 4.454 -4.482 -6.284 1.00 0.00 N ATOM 718 CA ASP A 47 4.574 -5.593 -7.220 1.00 0.00 C ATOM 719 C ASP A 47 5.407 -6.725 -6.625 1.00 0.00 C ATOM 720 O ASP A 47 6.637 -6.669 -6.622 1.00 0.00 O ATOM 721 CB ASP A 47 5.202 -5.118 -8.531 1.00 0.00 C ATOM 722 CG ASP A 47 5.804 -6.256 -9.331 1.00 0.00 C ATOM 723 OD1 ASP A 47 5.743 -7.412 -8.860 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.336 -5.993 -10.430 1.00 0.00 O ATOM 0 H ASP A 47 5.219 -3.809 -6.328 1.00 0.00 H new ATOM 0 HA ASP A 47 3.572 -5.972 -7.420 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.444 -4.616 -9.133 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.976 -4.382 -8.314 1.00 0.00 H new ATOM 729 N THR A 48 4.728 -7.752 -6.128 1.00 0.00 N ATOM 730 CA THR A 48 5.400 -8.901 -5.535 1.00 0.00 C ATOM 731 C THR A 48 5.032 -10.180 -6.278 1.00 0.00 C ATOM 732 O THR A 48 5.121 -10.243 -7.505 1.00 0.00 O ATOM 733 CB THR A 48 5.032 -9.031 -4.056 1.00 0.00 C ATOM 734 OG1 THR A 48 3.646 -9.286 -3.906 1.00 0.00 O ATOM 735 CG2 THR A 48 5.361 -7.797 -3.245 1.00 0.00 C ATOM 0 H THR A 48 3.710 -7.812 -6.124 1.00 0.00 H new ATOM 0 HA THR A 48 6.476 -8.746 -5.618 1.00 0.00 H new ATOM 0 HB THR A 48 5.631 -9.861 -3.682 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.141 -8.730 -4.536 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.074 -7.958 -2.206 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.432 -7.600 -3.300 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.814 -6.943 -3.644 1.00 0.00 H new ATOM 743 N TRP A 49 4.614 -11.195 -5.532 1.00 0.00 N ATOM 744 CA TRP A 49 4.229 -12.468 -6.124 1.00 0.00 C ATOM 745 C TRP A 49 2.722 -12.673 -6.027 1.00 0.00 C ATOM 746 O TRP A 49 2.093 -13.187 -6.952 1.00 0.00 O ATOM 747 CB TRP A 49 4.959 -13.617 -5.431 1.00 0.00 C ATOM 748 CG TRP A 49 5.247 -13.355 -3.984 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.138 -12.456 -3.474 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.641 -14.004 -2.860 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.125 -12.506 -2.101 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.214 -13.448 -1.700 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.670 -14.999 -2.721 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.847 -13.855 -0.419 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.306 -15.403 -1.451 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.894 -14.832 -0.314 1.00 0.00 C ATOM 0 H TRP A 49 4.533 -11.160 -4.516 1.00 0.00 H new ATOM 0 HA TRP A 49 4.510 -12.454 -7.177 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.358 -14.522 -5.516 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.898 -13.807 -5.952 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.762 -11.801 -4.064 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.700 -11.935 -1.481 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.212 -15.445 -3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.298 -13.416 0.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.556 -16.171 -1.332 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.589 -15.170 0.665 1.00 0.00 H new ATOM 767 N ASN A 50 2.148 -12.269 -4.897 1.00 0.00 N ATOM 768 CA ASN A 50 0.717 -12.408 -4.674 1.00 0.00 C ATOM 769 C ASN A 50 0.044 -11.042 -4.580 1.00 0.00 C ATOM 770 O ASN A 50 -1.170 -10.924 -4.746 1.00 0.00 O ATOM 771 CB ASN A 50 0.460 -13.201 -3.394 1.00 0.00 C ATOM 772 CG ASN A 50 1.487 -12.910 -2.318 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.253 -11.841 -2.505 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.588 -13.634 -1.328 1.00 0.00 N flip ATOM 0 H ASN A 50 2.655 -11.842 -4.122 1.00 0.00 H new ATOM 0 HA ASN A 50 0.292 -12.944 -5.522 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.535 -12.964 -3.017 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.469 -14.267 -3.622 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.978 -14.445 -1.225 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.281 -13.423 -0.610 1.00 0.00 H new ATOM 781 N VAL A 51 0.840 -10.014 -4.307 1.00 0.00 N ATOM 782 CA VAL A 51 0.322 -8.657 -4.184 1.00 0.00 C ATOM 783 C VAL A 51 0.650 -7.821 -5.417 1.00 0.00 C ATOM 784 O VAL A 51 1.751 -7.904 -5.960 1.00 0.00 O ATOM 785 CB VAL A 51 0.889 -7.951 -2.939 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.678 -6.448 -3.032 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.254 -8.509 -1.674 1.00 0.00 C ATOM 0 H VAL A 51 1.847 -10.095 -4.167 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.760 -8.744 -4.087 1.00 0.00 H new ATOM 0 HB VAL A 51 1.962 -8.140 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.086 -5.968 -2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.185 -6.063 -3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.388 -6.234 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.667 -7.998 -0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.824 -8.353 -1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.464 -9.576 -1.602 1.00 0.00 H new ATOM 797 N TYR A 52 -0.313 -7.014 -5.853 1.00 0.00 N ATOM 798 CA TYR A 52 -0.128 -6.162 -7.019 1.00 0.00 C ATOM 799 C TYR A 52 -0.755 -4.788 -6.803 1.00 0.00 C ATOM 800 O TYR A 52 -1.966 -4.620 -6.945 1.00 0.00 O ATOM 801 CB TYR A 52 -0.737 -6.818 -8.258 1.00 0.00 C ATOM 802 CG TYR A 52 -1.286 -5.823 -9.256 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.631 -4.622 -9.500 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.461 -6.083 -9.952 1.00 0.00 C ATOM 805 CE1 TYR A 52 -1.130 -3.709 -10.410 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.966 -5.174 -10.863 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.298 -3.990 -11.087 1.00 0.00 C ATOM 808 OH TYR A 52 -2.798 -3.082 -11.993 1.00 0.00 O ATOM 0 H TYR A 52 -1.230 -6.934 -5.414 1.00 0.00 H new ATOM 0 HA TYR A 52 0.944 -6.032 -7.170 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.022 -7.430 -8.746 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.537 -7.490 -7.948 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.283 -4.398 -8.970 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.988 -7.010 -9.778 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.608 -2.781 -10.590 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.880 -5.391 -11.396 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.626 -3.432 -12.384 1.00 0.00 H new ATOM 818 N ASN A 53 0.076 -3.807 -6.468 1.00 0.00 N ATOM 819 CA ASN A 53 -0.398 -2.447 -6.244 1.00 0.00 C ATOM 820 C ASN A 53 0.127 -1.515 -7.331 1.00 0.00 C ATOM 821 O ASN A 53 1.332 -1.447 -7.574 1.00 0.00 O ATOM 822 CB ASN A 53 0.043 -1.947 -4.866 1.00 0.00 C ATOM 823 CG ASN A 53 -0.549 -0.593 -4.527 1.00 0.00 C ATOM 824 OD1 ASN A 53 -0.092 0.444 -5.219 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.408 -0.481 -3.651 1.00 0.00 N flip ATOM 0 H ASN A 53 1.081 -3.929 -6.346 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.487 -2.452 -6.282 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.254 -2.671 -4.107 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.131 -1.883 -4.837 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -1.730 -1.305 -3.144 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -1.797 0.436 -3.433 1.00 0.00 H new ATOM 832 N LYS A 54 -0.783 -0.804 -7.990 1.00 0.00 N ATOM 833 CA LYS A 54 -0.400 0.114 -9.059 1.00 0.00 C ATOM 834 C LYS A 54 -0.975 1.508 -8.833 1.00 0.00 C ATOM 835 O LYS A 54 -2.176 1.668 -8.611 1.00 0.00 O ATOM 836 CB LYS A 54 -0.868 -0.426 -10.412 1.00 0.00 C ATOM 837 CG LYS A 54 -1.047 0.653 -11.467 1.00 0.00 C ATOM 838 CD LYS A 54 0.112 1.637 -11.457 1.00 0.00 C ATOM 839 CE LYS A 54 1.075 1.376 -12.604 1.00 0.00 C ATOM 840 NZ LYS A 54 0.633 2.037 -13.863 1.00 0.00 N ATOM 0 H LYS A 54 -1.785 -0.845 -7.805 1.00 0.00 H new ATOM 0 HA LYS A 54 0.687 0.191 -9.054 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.145 -1.158 -10.772 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.813 -0.951 -10.277 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.126 0.192 -12.451 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.981 1.187 -11.289 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.273 2.654 -11.528 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.645 1.563 -10.509 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.067 1.737 -12.334 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.160 0.302 -12.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.317 1.834 -14.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.303 1.674 -14.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.576 3.065 -13.714 1.00 0.00 H new ATOM 854 N CYS A 55 -0.109 2.516 -8.899 1.00 0.00 N ATOM 855 CA CYS A 55 -0.521 3.897 -8.710 1.00 0.00 C ATOM 856 C CYS A 55 -0.680 4.598 -10.058 1.00 0.00 C ATOM 857 O CYS A 55 0.014 4.273 -11.020 1.00 0.00 O ATOM 858 CB CYS A 55 0.512 4.637 -7.864 1.00 0.00 C ATOM 859 SG CYS A 55 1.412 3.578 -6.688 1.00 0.00 S ATOM 0 H CYS A 55 0.887 2.397 -9.083 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.482 3.904 -8.196 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.232 5.117 -8.527 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.010 5.431 -7.310 1.00 0.00 H new ATOM 864 N CYS A 56 -1.595 5.559 -10.120 1.00 0.00 N ATOM 865 CA CYS A 56 -1.838 6.300 -11.352 1.00 0.00 C ATOM 866 C CYS A 56 -1.931 7.797 -11.082 1.00 0.00 C ATOM 867 O CYS A 56 -1.907 8.234 -9.931 1.00 0.00 O ATOM 868 CB CYS A 56 -3.117 5.807 -12.024 1.00 0.00 C ATOM 869 SG CYS A 56 -2.845 4.986 -13.628 1.00 0.00 S ATOM 0 H CYS A 56 -2.179 5.843 -9.334 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.996 6.126 -12.022 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.623 5.112 -11.353 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.788 6.654 -12.170 1.00 0.00 H new ATOM 874 N THR A 57 -2.038 8.581 -12.151 1.00 0.00 N ATOM 875 CA THR A 57 -2.135 10.032 -12.028 1.00 0.00 C ATOM 876 C THR A 57 -3.185 10.593 -12.981 1.00 0.00 C ATOM 877 O THR A 57 -3.072 11.728 -13.444 1.00 0.00 O ATOM 878 CB THR A 57 -0.777 10.678 -12.310 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.749 11.237 -13.612 1.00 0.00 O ATOM 880 CG2 THR A 57 0.381 9.710 -12.200 1.00 0.00 C ATOM 0 H THR A 57 -2.060 8.236 -13.111 1.00 0.00 H new ATOM 0 HA THR A 57 -2.438 10.265 -11.007 1.00 0.00 H new ATOM 0 HB THR A 57 -0.659 11.447 -11.547 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.390 11.976 -13.665 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.314 10.233 -12.412 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.417 9.299 -11.191 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.248 8.900 -12.917 1.00 0.00 H new ATOM 888 N THR A 58 -4.205 9.792 -13.270 1.00 0.00 N ATOM 889 CA THR A 58 -5.275 10.212 -14.167 1.00 0.00 C ATOM 890 C THR A 58 -6.633 9.742 -13.657 1.00 0.00 C ATOM 891 O THR A 58 -6.729 9.130 -12.593 1.00 0.00 O ATOM 892 CB THR A 58 -5.030 9.668 -15.575 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.206 8.262 -15.607 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.642 9.968 -16.101 1.00 0.00 C ATOM 0 H THR A 58 -4.313 8.849 -12.896 1.00 0.00 H new ATOM 0 HA THR A 58 -5.279 11.301 -14.200 1.00 0.00 H new ATOM 0 HB THR A 58 -5.758 10.173 -16.210 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.519 7.834 -15.055 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.536 9.554 -17.104 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.491 11.047 -16.136 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.898 9.519 -15.442 1.00 0.00 H new ATOM 902 N ASN A 59 -7.680 10.031 -14.423 1.00 0.00 N ATOM 903 CA ASN A 59 -9.034 9.638 -14.049 1.00 0.00 C ATOM 904 C ASN A 59 -9.201 8.124 -14.129 1.00 0.00 C ATOM 905 O ASN A 59 -8.397 7.434 -14.756 1.00 0.00 O ATOM 906 CB ASN A 59 -10.055 10.325 -14.957 1.00 0.00 C ATOM 907 CG ASN A 59 -11.321 9.506 -15.126 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.332 9.807 -14.321 1.00 0.00 O flip ATOM 909 ND2 ASN A 59 -11.387 8.613 -15.971 1.00 0.00 N flip ATOM 0 H ASN A 59 -7.617 10.536 -15.307 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.206 9.951 -13.019 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.309 11.300 -14.541 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.607 10.502 -15.935 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.584 8.416 -16.569 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.244 8.070 -16.073 1.00 0.00 H new ATOM 916 N LEU A 60 -10.250 7.614 -13.490 1.00 0.00 N ATOM 917 CA LEU A 60 -10.522 6.181 -13.491 1.00 0.00 C ATOM 918 C LEU A 60 -9.311 5.398 -13.989 1.00 0.00 C ATOM 919 O LEU A 60 -9.423 4.568 -14.890 1.00 0.00 O ATOM 920 CB LEU A 60 -11.739 5.870 -14.366 1.00 0.00 C ATOM 921 CG LEU A 60 -12.980 6.714 -14.070 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.193 6.150 -14.792 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.233 6.780 -12.571 1.00 0.00 C ATOM 0 H LEU A 60 -10.924 8.171 -12.966 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.734 5.877 -12.466 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.462 6.012 -15.411 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.996 4.818 -14.244 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.804 7.726 -14.434 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.066 6.763 -14.570 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -14.011 6.154 -15.867 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.373 5.128 -14.458 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.119 7.384 -12.378 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.389 5.773 -12.184 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.372 7.230 -12.076 1.00 0.00 H new ATOM 935 N CYS A 61 -8.154 5.672 -13.396 1.00 0.00 N ATOM 936 CA CYS A 61 -6.919 4.998 -13.779 1.00 0.00 C ATOM 937 C CYS A 61 -6.712 3.730 -12.955 1.00 0.00 C ATOM 938 O CYS A 61 -5.699 3.045 -13.098 1.00 0.00 O ATOM 939 CB CYS A 61 -5.725 5.937 -13.597 1.00 0.00 C ATOM 940 SG CYS A 61 -4.372 5.659 -14.784 1.00 0.00 S ATOM 0 H CYS A 61 -8.046 6.357 -12.648 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.998 4.718 -14.830 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.069 6.967 -13.690 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.336 5.821 -12.585 1.00 0.00 H new ATOM 945 N ASN A 62 -7.677 3.424 -12.094 1.00 0.00 N ATOM 946 CA ASN A 62 -7.599 2.238 -11.249 1.00 0.00 C ATOM 947 C ASN A 62 -8.786 1.314 -11.495 1.00 0.00 C ATOM 948 O ASN A 62 -9.257 0.636 -10.580 1.00 0.00 O ATOM 949 CB ASN A 62 -7.547 2.643 -9.775 1.00 0.00 C ATOM 950 CG ASN A 62 -8.863 2.400 -9.062 1.00 0.00 C ATOM 951 OD1 ASN A 62 -9.936 2.652 -9.610 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.787 1.908 -7.830 1.00 0.00 N ATOM 0 H ASN A 62 -8.522 3.981 -11.963 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.687 1.699 -11.504 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.757 2.083 -9.275 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.286 3.699 -9.700 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.639 1.725 -7.301 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.876 1.714 -7.414 1.00 0.00 H new ATOM 959 N THR A 63 -9.265 1.289 -12.733 1.00 0.00 N ATOM 960 CA THR A 63 -10.398 0.446 -13.098 1.00 0.00 C ATOM 961 C THR A 63 -9.924 -0.864 -13.720 1.00 0.00 C ATOM 962 O THR A 63 -8.791 -0.891 -14.248 1.00 0.00 O ATOM 963 CB THR A 63 -11.316 1.183 -14.073 1.00 0.00 C ATOM 964 OG1 THR A 63 -12.675 0.998 -13.720 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.150 0.735 -15.509 1.00 0.00 C ATOM 966 OXT THR A 63 -10.687 -1.851 -13.674 1.00 0.00 O ATOM 0 H THR A 63 -8.887 1.843 -13.502 1.00 0.00 H new ATOM 0 HA THR A 63 -10.954 0.216 -12.189 1.00 0.00 H new ATOM 0 HB THR A 63 -11.028 2.232 -14.002 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.901 1.587 -12.970 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.831 1.298 -16.147 1.00 0.00 H new ATOM 0 HG22 THR A 63 -10.123 0.912 -15.829 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.376 -0.328 -15.587 1.00 0.00 H new